#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020475.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020475
loop_
_publ_author_name
'Chaomin Li'
'John A. Porco, Jr.'
_publ_section_title
;
Synthesis of the Epoxyquinol Dimer RKB-3564 D: Utilization of an Alkoxysilanol
to Promote [4+4] Dimerization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6053
_journal_page_last               6065
_journal_paper_doi               10.1021/jo050897o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C20 H20 O8'
_chemical_formula_weight         388.36
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.259(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.256(6)
_cell_length_b                   7.118(5)
_cell_length_c                   14.087(11)
_cell_measurement_temperature    125(2)
_cell_volume                     823.0(10)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.567
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.5532(3) 0.6213(3) 0.7746(2) 0.0257(7) Uani 1 1 d . . .
O2 O -0.6449(3) 0.3692(4) 0.96215(18) 0.0263(7) Uani 1 1 d . . .
O3 O -0.7082(3) -0.0495(4) 0.81586(19) 0.0215(7) Uani 1 1 d . . .
H3O H -0.673(9) -0.142(13) 0.826(6) 0.17(4) Uiso 1 1 d . . .
O4 O -0.1707(3) 0.0930(3) 0.85821(17) 0.0160(6) Uani 1 1 d . . .
O5 O -0.0066(3) -0.2565(4) 0.77325(19) 0.0200(7) Uani 1 1 d . . .
H5O H 0.049(4) -0.196(5) 0.803(3) 0.012(10) Uiso 1 1 d . . .
O6 O 0.0638(3) -0.0755(4) 0.53655(17) 0.0226(7) Uani 1 1 d . . .
O7 O 0.1012(3) 0.3530(3) 0.65846(18) 0.0215(7) Uani 1 1 d . . .
O8 O -0.4541(3) 0.0380(3) 0.65151(17) 0.0133(6) Uani 1 1 d . . .
C1 C -0.5624(4) 0.4661(5) 0.8097(3) 0.0175(9) Uani 1 1 d . . .
C2 C -0.7015(4) 0.4208(5) 0.8646(3) 0.0166(9) Uani 1 1 d . . .
H2 H -0.787(4) 0.505(5) 0.858(2) 0.014(10) Uiso 1 1 d . . .
C3 C -0.7181(4) 0.2281(5) 0.8994(3) 0.0163(9) Uani 1 1 d . . .
H3 H -0.828(4) 0.188(5) 0.919(3) 0.027(11) Uiso 1 1 d . . .
C4 C -0.6074(4) 0.0760(5) 0.8752(3) 0.0149(9) Uani 1 1 d . . .
H4 H -0.567(4) 0.022(5) 0.942(3) 0.035(12) Uiso 1 1 d . . .
C5 C -0.4623(4) 0.1427(5) 0.8299(3) 0.0148(9) Uani 1 1 d . . .
C6 C -0.4407(4) 0.3195(5) 0.8009(3) 0.0143(9) Uani 1 1 d . . .
C7 C -0.2787(4) 0.3655(5) 0.7665(3) 0.0165(9) Uani 1 1 d . . .
H7 H -0.262(4) 0.500(5) 0.767(2) 0.008(9) Uiso 1 1 d . . .
C8 C -0.1476(4) 0.2904(5) 0.8410(3) 0.0177(9) Uani 1 1 d . . .
H8A H -0.0404 0.3050 0.8149 0.021 Uiso 1 1 calc R . .
C9 C -0.3244(4) 0.0118(5) 0.8195(3) 0.0172(9) Uani 1 1 d . . .
H9 H -0.335(4) -0.105(5) 0.848(2) 0.015(10) Uiso 1 1 d . . .
C10 C -0.3276(4) -0.0536(5) 0.7131(3) 0.0153(9) Uani 1 1 d . . .
H10A H -0.3510 -0.1915 0.7111 0.018 Uiso 1 1 calc R . .
C11 C -0.1629(4) -0.0249(5) 0.6789(3) 0.0151(9) Uani 1 1 d . . .
C12 C -0.0505(4) -0.1905(5) 0.6791(3) 0.0152(9) Uani 1 1 d . . .
H12 H -0.105(4) -0.291(5) 0.653(3) 0.023(11) Uiso 1 1 d . . .
C13 C 0.0963(4) -0.1518(6) 0.6306(3) 0.0221(10) Uani 1 1 d . . .
H13A H 0.1870 -0.2452 0.6408 0.026 Uiso 1 1 calc R . .
C14 C 0.1423(4) 0.0424(6) 0.6110(3) 0.0198(10) Uani 1 1 d . . .
H14 H 0.262(4) 0.086(5) 0.608(3) 0.019(10) Uiso 1 1 d . . .
C15 C 0.0432(4) 0.1999(5) 0.6421(2) 0.0145(9) Uani 1 1 d . . .
C16 C -0.1256(4) 0.1509(5) 0.6581(2) 0.0131(9) Uani 1 1 d . . .
C17 C -0.2568(4) 0.2977(5) 0.6631(3) 0.0159(9) Uani 1 1 d . . .
H17 H -0.225(4) 0.404(5) 0.633(3) 0.015(10) Uiso 1 1 d . . .
C18 C -0.4156(4) 0.2169(5) 0.6109(3) 0.0147(9) Uani 1 1 d . . .
H18 H -0.512(3) 0.314(4) 0.623(2) 0.005(8) Uiso 1 1 d . . .
C19 C -0.1376(4) 0.3952(6) 0.9343(3) 0.0233(10) Uani 1 1 d . . .
H19A H -0.2432 0.3891 0.9599 0.028 Uiso 1 1 calc R . .
H19B H -0.1095 0.5268 0.9238 0.028 Uiso 1 1 calc R . .
H19C H -0.0537 0.3381 0.9798 0.028 Uiso 1 1 calc R . .
C20 C -0.4125(4) 0.1884(6) 0.5051(3) 0.0217(10) Uani 1 1 d . . .
H20A H -0.3212 0.1062 0.4940 0.026 Uiso 1 1 calc R . .
H20B H -0.3993 0.3101 0.4743 0.026 Uiso 1 1 calc R . .
H20C H -0.5150 0.1305 0.4781 0.026 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.217(5) . ?
O2 C3 1.428(5) . ?
O2 C2 1.450(5) . ?
O3 C4 1.427(4) . ?
O4 C8 1.442(4) . ?
O4 C9 1.445(4) . ?
O5 C12 1.417(5) . ?
O6 C13 1.429(5) . ?
O6 C14 1.441(5) . ?
O7 C15 1.203(4) . ?
O8 C10 1.439(4) . ?
O8 C18 1.445(4) . ?
C1 C6 1.463(5) . ?
C1 C2 1.487(5) . ?
C2 C3 1.468(5) . ?
C3 C4 1.480(5) . ?
C4 C5 1.495(5) . ?
C5 C6 1.341(5) . ?
C5 C9 1.491(5) . ?
C6 C7 1.508(5) . ?
C7 C8 1.520(5) . ?
C7 C17 1.563(5) . ?
C8 C19 1.506(5) . ?
C9 C10 1.567(5) . ?
C10 C11 1.506(5) . ?
C11 C16 1.329(5) . ?
C11 C12 1.500(5) . ?
C12 C13 1.481(5) . ?
C13 C14 1.468(6) . ?
C14 C15 1.483(5) . ?
C15 C16 1.477(5) . ?
C16 C17 1.512(5) . ?
C17 C18 1.543(5) . ?
C18 C20 1.507(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 20126767
